Compound Detail
CHEMBL521527
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
Basic Information
| ChEMBL ID | CHEMBL521527 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HCCRRLVJBLDSLL-BBWFWOEESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.0
MW (Da)
0.02
ALogP
5
HBA
6
HBD
149.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Coagulation factor XII CHEMBL2821 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human kallikrein | 18459730 |
| Coagulation factor XII | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human factor 12a | 18459730 |
| Coagulation factor VII/tissue factor | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human tissue factor/factor 7a | 18459730 |
| Coagulation factor X | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human factor 10a | 18459730 |
| Prothrombin | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human thrombin | 18459730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18459730 | 10.1021/jm8002697 | Coagulation factor XII | 1 |
| 18459730 | 10.1021/jm8002697 | Prothrombin | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor X | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor VII/tissue factor | 1 |
| 18459730 | 10.1021/jm8002697 | Plasma kallikrein | 1 |
Data from ChEMBL 36 via Core Engine